Added unit-test for orientation restraints output.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Thu, 27 Jul 2017 07:16:51 +0000 (09:16 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Fri, 28 Jul 2017 15:30:10 +0000 (17:30 +0200)
commit6b2de303b677a76717b12ff1afa1fa13b8b47156
tree5c238911d164893c77f880de29850c843fb73a4e
parente5d4dae8eacb31ecd998ac9a91b3eabce1c055bb
Added unit-test for orientation restraints output.

In order to allow splitting of the gmx energy functionality
into an NMR and an energy part additional tests are needed.
The regression test tests the content of the edr file but
not the extraction to xvg files, which is what this test
contributes.

The test is complicated by intricate differences between single-
and double precision files, which was cleaned up.

Had to add memory cleanups in multiple locations as well, e.g.
for cleaning cmap data structures. Never touch untouched code.
Change-Id: I0a6ee05f38bd198c9a3c37f7f837a28ce77b74e0
src/gromacs/energyanalysis/tests/legacyenergy.cpp
src/gromacs/energyanalysis/tests/orires.edr [new file with mode: 0644]
src/gromacs/energyanalysis/tests/orires.tpr [new file with mode: 0644]
src/gromacs/energyanalysis/tests/refdata/OriresTest_ExtractOrires.xml [new file with mode: 0644]
src/gromacs/gmxana/gmx_energy.cpp
src/gromacs/mdtypes/inputrec.cpp
src/gromacs/topology/topology.cpp